Materials Data on VO2 by Materials Project

Abstract

VO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one VO2 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V4+ site, V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms.